dimethyl (2S,6R)-4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate

C22H23N3O5 — CID 25221322

IUPACdimethyl (2S,6R)-4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate
SMILESC=CCN1[C@H](c2ccccn2)C(C(=O)OC)C(=O)C(C(=O)OC)[C@@H]1c1ccccn1
InChIInChI=1S/C22H23N3O5/c1-4-13-25-18(14-9-5-7-11-23-14)16(21(27)29-2)20(26)17(22(28)30-3)19(25)15-10-6-8-12-24-15/h4-12,16-19H,1,13H2,2-3H3/t16?,17?,18-,19+
InChIKeyVNRGZGMBZXQNDQ-YHFFBGSDSA-N
MW409.44 g/mol
LogP1.91
Rot. Bonds6

About dimethyl (2S,6R)-4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate

dimethyl (2S,6R)-4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate (PubChem CID 25221322) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is dimethyl (2S,6R)-4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,6R)-4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate
PubChem CID25221322
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Namedimethyl (2S,6R)-4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate
SMILESC=CCN1[C@H](c2ccccn2)C(C(=O)OC)C(=O)C(C(=O)OC)[C@@H]1c1ccccn1
InChIInChI=1S/C22H23N3O5/c1-4-13-25-18(14-9-5-7-11-23-14)16(21(27)29-2)20(26)17(22(28)30-3)19(25)15-10-6-8-12-24-15/h4-12,16-19H,1,13H2,2-3H3/t16?,17?,18-,19+
InChIKeyVNRGZGMBZXQNDQ-YHFFBGSDSA-N
XLogP1.91
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,6R)-4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate?
The IUPAC name of dimethyl (2S,6R)-4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate (CID 25221322) is dimethyl (2S,6R)-4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl (2S,6R)-4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate?
The canonical SMILES for dimethyl (2S,6R)-4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate is C=CCN1[C@H](c2ccccn2)C(C(=O)OC)C(=O)C(C(=O)OC)[C@@H]1c1ccccn1.
What is the InChIKey of dimethyl (2S,6R)-4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate?
The InChIKey is VNRGZGMBZXQNDQ-YHFFBGSDSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-4-13-25-18(14-9-5-7-11-23-14)16(21(27)29-2)20(26)17(22(28)30-3)19(25)15-10-6-8-12-24-15/h4-12,16-19H,1,13H2,2-3H3/t16?,17?,18-,19+.
What are the key properties of dimethyl (2S,6R)-4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate?
dimethyl (2S,6R)-4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate has a molecular weight of 409.44 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,6R)-4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate is sourced from PubChem (CID 25221322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).